Many questions about the biological activity and availability of small molecules remain inaccessible to investigators who could most benefit from their answers. To narrow the gap between chemoinformatics and biology, we have developed a suite of ligand annotation, purchasability, target and biology association tools, incorporated into ZINC and meant for investigators who are not computer specialists. The new version contains over 120 million purchasable “drug-like” compounds – effectively all organic molecules that are for sale - a sixth of which are available for immediate delivery. ZINC connects purchasable compounds to high-value ones such as metabolites, drugs, natural products and annotated compounds from the literature. Compounds may be accessed by the genes they are annotated for, as well as the major and minor target classes to which those genes belong. It offers new analysis tools to navigate this “big data” space that are easy for non-specialists yet with few limitations for experts. ZINC is freely available at zinc15.docking.org.

Ligand discovery using big data with ZINC

251st National Meeting (2016)

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